3-tert-butyl-1-(2-methoxyethyl)-1-[2-[3-(2-methoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea

C27H36N4O5 — CID 71959344

IUPAC3-tert-butyl-1-(2-methoxyethyl)-1-[2-[3-(2-methoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea
SMILESCOCCN(CC(=O)N1N=C(c2cccc(OC)c2)CC1c1ccccc1OC)C(=O)NC(C)(C)C
InChIInChI=1S/C27H36N4O5/c1-27(2,3)28-26(33)30(14-15-34-4)18-25(32)31-23(21-12-7-8-13-24(21)36-6)17-22(29-31)19-10-9-11-20(16-19)35-5/h7-13,16,23H,14-15,17-18H2,1-6H3,(H,28,33)
InChIKeyACGWNOXGMQVREM-UHFFFAOYSA-N
MW496.61 g/mol
LogP3.84
Rot. Bonds9

About 3-tert-butyl-1-(2-methoxyethyl)-1-[2-[3-(2-methoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea

3-tert-butyl-1-(2-methoxyethyl)-1-[2-[3-(2-methoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea (PubChem CID 71959344) has the molecular formula C27H36N4O5 and a molecular weight of 496.61 g/mol. Its IUPAC name is 3-tert-butyl-1-(2-methoxyethyl)-1-[2-[3-(2-methoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea.

Molecular Properties

Compound Name3-tert-butyl-1-(2-methoxyethyl)-1-[2-[3-(2-methoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea
PubChem CID71959344
Molecular FormulaC27H36N4O5
Molecular Weight496.61 g/mol
Exact Mass496.27
IUPAC Name3-tert-butyl-1-(2-methoxyethyl)-1-[2-[3-(2-methoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea
SMILESCOCCN(CC(=O)N1N=C(c2cccc(OC)c2)CC1c1ccccc1OC)C(=O)NC(C)(C)C
InChIInChI=1S/C27H36N4O5/c1-27(2,3)28-26(33)30(14-15-34-4)18-25(32)31-23(21-12-7-8-13-24(21)36-6)17-22(29-31)19-10-9-11-20(16-19)35-5/h7-13,16,23H,14-15,17-18H2,1-6H3,(H,28,33)
InChIKeyACGWNOXGMQVREM-UHFFFAOYSA-N
XLogP3.84
TPSA92.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-tert-butyl-1-[2-[3-(2-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea
CID 83284603
3-tert-butyl-1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea
CID 93131752
4-methoxy-N-(2-methoxyethyl)-N-[2-[(3S)-3-(2-methoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide
CID 93133649
2-fluoro-N-(2-methoxyethyl)-N-[2-[(3R)-3-(2-methoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide
CID 93133659
3-tert-butyl-1-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea
CID 93134070
1-[2-[(3R)-3-(2-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea
CID 93133928
1-[2-[(3R)-3-(2-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-(2-methoxyethyl)urea
CID 93133952
N-[2-[(3R)-3-(2-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide
CID 93133411
N-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide
CID 93134209
1-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-(2-methoxyethyl)urea
CID 93132483
N-(2-methoxyethyl)-N-[2-[(3R)-5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,3-dimethylbutanamide
CID 93133706
N-[2-[(3S)-3-(2-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)cyclobutanecarboxamide
CID 93133400

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(2-methoxyethyl)-1-[2-[3-(2-methoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea?
The IUPAC name of 3-tert-butyl-1-(2-methoxyethyl)-1-[2-[3-(2-methoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea (CID 71959344) is 3-tert-butyl-1-(2-methoxyethyl)-1-[2-[3-(2-methoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea.
What is the SMILES notation for 3-tert-butyl-1-(2-methoxyethyl)-1-[2-[3-(2-methoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea?
The canonical SMILES for 3-tert-butyl-1-(2-methoxyethyl)-1-[2-[3-(2-methoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea is COCCN(CC(=O)N1N=C(c2cccc(OC)c2)CC1c1ccccc1OC)C(=O)NC(C)(C)C.
What is the InChIKey of 3-tert-butyl-1-(2-methoxyethyl)-1-[2-[3-(2-methoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea?
The InChIKey is ACGWNOXGMQVREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O5/c1-27(2,3)28-26(33)30(14-15-34-4)18-25(32)31-23(21-12-7-8-13-24(21)36-6)17-22(29-31)19-10-9-11-20(16-19)35-5/h7-13,16,23H,14-15,17-18H2,1-6H3,(H,28,33).
What are the key properties of 3-tert-butyl-1-(2-methoxyethyl)-1-[2-[3-(2-methoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea?
3-tert-butyl-1-(2-methoxyethyl)-1-[2-[3-(2-methoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea has a molecular weight of 496.61 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(2-methoxyethyl)-1-[2-[3-(2-methoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea is sourced from PubChem (CID 71959344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).